Excited electronic states and relative stabilities of C80 isomers

Zdeněk Slanina, Shyi Long Lee, Filip Uhlík, Ludwik Adamowicz, Shigeru Nagase

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

Very high temperatures of fullerene synthesis allow for a significant population of excited electronic states and thus for non-negligible electronic partition functions. The issue is studied on the C80 isomeric system, as relatively low-lying electronic excited states are known in this case. The set consists of seven isolated pentagon-rule (IPR) cages. Computations suggest a species of D5d symmetry as the lowest-energy structure in the set, although in observations a cage of D2 symmetry is more populated. The electronic partition functions are evaluated by means of the ZINDO method. The computed effects of the electronic excited states are still larger than in the previously tested examples. It is shown, however, that for the special conditions of the fullerene synthesis/isolation, the electronic partition function based on the singlet excited states only should better reflect the experimental population findings. The study is complemented with the MP2=FC/6-31G* evaluation of the separation energy between the D 5d and D2 isomers that places the D2 species ∼2.8 kcal/mol below the D5d cage, i.e., the reversed order than in several previous calculations.

Original languageEnglish (US)
Pages (from-to)2222-2228
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number10
DOIs
StatePublished - Aug 15 2006

Keywords

  • C isomers
  • Electronic partition functions
  • Electronic properties
  • Fullerenes
  • MP2 = FC/6-31G* separation energies
  • Relative stability of clusters

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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